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cis-2-Hexen-1-ol

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium

General Information

Common Name: cis-2-Hexen-1-ol
IUPAC Name: (Z)-hex-2-en-1-ol
Molecular Formula: C6H7NOS
SMILES: CCCC=CCO
Inchi: 1S/C6H12O/c1-2-3-4-5-6-7/h4-5,7H,2-3,6H2,1H3/b5-4-
Inchi Key: ZCHHRLHTBGRGOT-PLNGDYQASA-N
Cas No: 928-94-9

Functional Group

Alcohols

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 5324489
Zinc: ZINC12358736
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 141.19
Mass (g/mol) 100.089
Molar Refractivity 37.27
Net Charge
HBD
HBA 2
Rt Bonds 1
Rings
TPSA 58.20
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 5
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 166
Vapor Pressure (mmHg@25.00 °C) 0.873
Vapor Density (Air =1) >1
Fraction Csp3 0.33
LogP 1.335
iLOGP 1.84
XLOGP3 1.37
WLOGP 1.65
MLOGP -0.18
ESOL Log S -1.92
ESOL Solubility (mg/ml) 1.68
ESOL Solubility (mol/l) 0.012
ESOL Class: esol_class Very soluble
Ali Log S -2.20
Ali Solubility (mg/ml) 0.9
Ali Solubility (mol/l) 0.01
Ali Class Soluble
Silicos-IT LogSw -1.99
Silicos-IT Solubility (mg/ml) 1.44
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.19
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.417
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.632
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0